3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide

C26H32N6O3 — CID 90279644

IUPAC3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
SMILESCC1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)CC(N)C1O
InChIInChI=1S/C26H32N6O3/c1-15-13-32(14-20(28)25(15)33)23-4-7-29-12-22(23)31-26(34)24-19(27)10-18-3-2-17(11-21(18)30-24)16-5-8-35-9-6-16/h2-4,7,10-12,15-16,20,25,33H,5-6,8-9,13-14,27-28H2,1H3,(H,31,34)
InChIKeyYKFQIXYUBNXSSX-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide

3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide (PubChem CID 90279644) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
PubChem CID90279644
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide
SMILESCC1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)CC(N)C1O
InChIInChI=1S/C26H32N6O3/c1-15-13-32(14-20(28)25(15)33)23-4-7-29-12-22(23)31-26(34)24-19(27)10-18-3-2-17(11-21(18)30-24)16-5-8-35-9-6-16/h2-4,7,10-12,15-16,20,25,33H,5-6,8-9,13-14,27-28H2,1H3,(H,31,34)
InChIKeyYKFQIXYUBNXSSX-UHFFFAOYSA-N
XLogP2.50
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide (CID 90279644) is 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide is CC1CN(c2ccncc2NC(=O)c2nc3cc(C4CCOCC4)ccc3cc2N)CC(N)C1O.
What is the InChIKey of 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
The InChIKey is YKFQIXYUBNXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-15-13-32(14-20(28)25(15)33)23-4-7-29-12-22(23)31-26(34)24-19(27)10-18-3-2-17(11-21(18)30-24)16-5-8-35-9-6-16/h2-4,7,10-12,15-16,20,25,33H,5-6,8-9,13-14,27-28H2,1H3,(H,31,34).
What are the key properties of 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide?
3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-3-pyridinyl]-7-(oxan-4-yl)quinoline-2-carboxamide is sourced from PubChem (CID 90279644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).